(3S)-5-[(1R,2S,4aR,8aR)-1,2,4a,5-tetramethyl-3,7-dioxo-2,4,8,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID: 11508272
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| Compound Synonyms | CHEMBL1169602 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S)-5-[(1R,2S,4aR,8aR)-1,2,4a,5-tetramethyl-3,7-dioxo-2,4,8,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCWSAYZIPUPYKD-SVMSGLSLSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.972 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.43 |
| Compound Name | (3S)-5-[(1R,2S,4aR,8aR)-1,2,4a,5-tetramethyl-3,7-dioxo-2,4,8,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5366272000000003 |
| Inchi | InChI=1S/C20H30O4/c1-12(8-18(23)24)6-7-19(4)14(3)16(22)11-20(5)13(2)9-15(21)10-17(19)20/h9,12,14,17H,6-8,10-11H2,1-5H3,(H,23,24)/t12-,14+,17+,19-,20-/m0/s1 |
| Smiles | C[C@@H]1C(=O)C[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CC(=O)C=C2C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nuxia Sphaerocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all